tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate

C17H24N4O3 — CID 102537795

IUPACtert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H24N4O3/c1-16(2,3)24-15(22)21-11-7-10-14(21)17(23,12-19-20-18)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3
InChIKeyZFOYMOMZVZPVPX-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate (PubChem CID 102537795) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate
PubChem CID102537795
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H24N4O3/c1-16(2,3)24-15(22)21-11-7-10-14(21)17(23,12-19-20-18)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3
InChIKeyZFOYMOMZVZPVPX-UHFFFAOYSA-N
XLogP3.58
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 122386269
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CID 69003420
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
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tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-(2-azido-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537767
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
CID 162462589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate (CID 102537795) is tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(O)(CN=[N+]=[N-])c1ccccc1.
What is the InChIKey of tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZFOYMOMZVZPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-16(2,3)24-15(22)21-11-7-10-14(21)17(23,12-19-20-18)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102537795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).